title: Strong polarization-induced reduction of addition energies in single-molecule nanojunctions.
abstract: We address polarization-induced renormalization of molecular levels in solid-state based single-molecule transistors and focus on an organic conjugate molecule where a surprisingly large reduction of the addition energy has been observed. We have developed a scheme that combines a self-consistent solution of a quantum chemical calculation with a realistic description of the screening environment. Our results indeed show a large reduction, and we explain this to be a consequence of both (a) a reduction of the electrostatic molecular charging energy and (b) polarization induced level shifts of the HOMO and LUMO levels. Finally, we calculate the charge stability diagram and explain at a qualitative level general features observed experimentally.
authors.affiliation: Nano-Science Center, Niels Bohr Institute, University of Copenhagen, DK-2100 Copenhagen, Denmark.
authors.forename: Kristen
authors.initials: K
authors.lastname: Kaasbjerg
authors.forename: Karsten
authors.initials: K
authors.lastname: Flensberg